(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

C25H32F2N2O3 — CID 93177142

IUPAC(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2F)C[C@H](O)COCC(C)C)C1
InChIInChI=1S/C25H32F2N2O3/c1-17(2)15-31-16-21(30)13-29(12-19-8-9-20(26)10-24(19)27)14-22-11-25(28-32-22)23-7-5-4-6-18(23)3/h4-10,17,21-22,30H,11-16H2,1-3H3/t21-,22+/m0/s1
InChIKeyDMRYSLFNTGJWCI-FCHUYYIVSA-N
MW446.54 g/mol
LogP4.30
Rot. Bonds11

About (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93177142) has the molecular formula C25H32F2N2O3 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93177142
Molecular FormulaC25H32F2N2O3
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2F)C[C@H](O)COCC(C)C)C1
InChIInChI=1S/C25H32F2N2O3/c1-17(2)15-31-16-21(30)13-29(12-19-8-9-20(26)10-24(19)27)14-22-11-25(28-32-22)23-7-5-4-6-18(23)3/h4-10,17,21-22,30H,11-16H2,1-3H3/t21-,22+/m0/s1
InChIKeyDMRYSLFNTGJWCI-FCHUYYIVSA-N
XLogP4.30
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99731136
1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46014219
(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177193
(2S)-1-[[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 98629535
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99730494
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 129423114
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177389
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177633
(2R)-1-[(2-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629489
1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 46014273
1-[(3-chlorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46014155
1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46014288

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93177142) is (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is Cc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2F)C[C@H](O)COCC(C)C)C1.
What is the InChIKey of (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is DMRYSLFNTGJWCI-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H32F2N2O3/c1-17(2)15-31-16-21(30)13-29(12-19-8-9-20(26)10-24(19)27)14-22-11-25(28-32-22)23-7-5-4-6-18(23)3/h4-10,17,21-22,30H,11-16H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 446.54 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93177142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).